N-(8-benzylsulfanyloctyl)-N-methylprop-2-enamide

C19H29NOS — CID 162364415

IUPACN-(8-benzylsulfanyloctyl)-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)CCCCCCCCSCc1ccccc1
InChIInChI=1S/C19H29NOS/c1-3-19(21)20(2)15-11-6-4-5-7-12-16-22-17-18-13-9-8-10-14-18/h3,8-10,13-14H,1,4-7,11-12,15-17H2,2H3
InChIKeyCQIHUOSGIXNGSH-UHFFFAOYSA-N
MW319.51 g/mol
LogP4.90
Rot. Bonds12

About N-(8-benzylsulfanyloctyl)-N-methylprop-2-enamide

N-(8-benzylsulfanyloctyl)-N-methylprop-2-enamide (PubChem CID 162364415) has the molecular formula C19H29NOS and a molecular weight of 319.51 g/mol. Its IUPAC name is N-(8-benzylsulfanyloctyl)-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-(8-benzylsulfanyloctyl)-N-methylprop-2-enamide
PubChem CID162364415
Molecular FormulaC19H29NOS
Molecular Weight319.51 g/mol
Exact Mass319.20
IUPAC NameN-(8-benzylsulfanyloctyl)-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)CCCCCCCCSCc1ccccc1
InChIInChI=1S/C19H29NOS/c1-3-19(21)20(2)15-11-6-4-5-7-12-16-22-17-18-13-9-8-10-14-18/h3,8-10,13-14H,1,4-7,11-12,15-17H2,2H3
InChIKeyCQIHUOSGIXNGSH-UHFFFAOYSA-N
XLogP4.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.51
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(8-benzylsulfanyloctyl)-N-methylprop-2-enamide?
The IUPAC name of N-(8-benzylsulfanyloctyl)-N-methylprop-2-enamide (CID 162364415) is N-(8-benzylsulfanyloctyl)-N-methylprop-2-enamide.
What is the SMILES notation for N-(8-benzylsulfanyloctyl)-N-methylprop-2-enamide?
The canonical SMILES for N-(8-benzylsulfanyloctyl)-N-methylprop-2-enamide is C=CC(=O)N(C)CCCCCCCCSCc1ccccc1.
What is the InChIKey of N-(8-benzylsulfanyloctyl)-N-methylprop-2-enamide?
The InChIKey is CQIHUOSGIXNGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NOS/c1-3-19(21)20(2)15-11-6-4-5-7-12-16-22-17-18-13-9-8-10-14-18/h3,8-10,13-14H,1,4-7,11-12,15-17H2,2H3.
What are the key properties of N-(8-benzylsulfanyloctyl)-N-methylprop-2-enamide?
N-(8-benzylsulfanyloctyl)-N-methylprop-2-enamide has a molecular weight of 319.51 g/mol, XLogP of 4.90, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-benzylsulfanyloctyl)-N-methylprop-2-enamide is sourced from PubChem (CID 162364415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).